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Molecule
Ethyl 5-Chloro-1H-Indole-2-Carboxylate
CAS: 4792-67-0 · C11H10ClNO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4792-67-0
- Molecular Formula
- C11H10ClNO2
- Molecular Mass
- 223.66 g/mol
Identifiers
CAS Registry Number
4792-67-0
SMILES
CCOC(=O)c1cc2cc(Cl)ccc2[nH]1
InChI Key
LWKIFKYHCJAIAB-UHFFFAOYSA-N
InChI
InChI=1S/C11H10ClNO2/c1-2-15-11(14)10-6-7-5-8(12)3-4-9(7)13-10/h3-6,13H,2H2,1H3
Names and Synonyms
- Ethyl 5-Chloro-1H-Indole-2-Carboxylate Synonym
- 1H-Indole-2-carboxylic acid, 5-chloro-, ethyl ester Synonym
- Indole-2-carboxylic acid, 5-chloro-, ethyl ester Synonym
- Ethyl 5-chloroindole-2-carboxylate Synonym
- 5-Chloroindole-2-carboxylic acid ethyl ester Synonym
- 5-Chloro-2-ethoxycarbonylindole Synonym
- 5-Chloro-1H-indole-2-carboxylic acid ethyl ester Synonym
- NSC 94209 Synonym
- Ethyl 5-chloro-1H-indole-2-carboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 223.66 g/mol | CAS Common Chemistry |
| 223.659 g/mol | RDKit | |
| 223.656 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OCC)C1=CC=2C=C(Cl)C=CC2N1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H10ClNO2/c1-2-15-11(14)10-6-7-5-8(12)3-4-9(7)13-10/h3-6,13H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LWKIFKYHCJAIAB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 167-168 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | Ethyl 5-chloro-1H-indole-2-carboxylate | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 42.09 Ų | RDKit |
| 38.33 Ų | chempirical lib | |
| LogP | 2.998000000000001 | RDKit |
| 2.998 | RDKit | |
| Molar Refractivity | 59.26520000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1818 | RDKit |
| 0.18 | chempirical lib | |
| Exact Mass | 223.04000624 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 223.66 g/mol. Edit any field — others recompute live.
